2-(3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase编号: 643162
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H27N5O3/c1-12-8-13(18-21(12)9-14(22)17-2)15(23)20-7-5-6-16(24,11-20)10-19(3)4/h8,24H,5-7,9-11H2,1-4H3,(H,17,22)
• InChIKey: ZYTYAGVDXBYITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC传统名: 2-(3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-5-methylpyrazol-1-yl)-N-methylacetamide
• 别名: 2-[3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-5-methyl-1H-pyrazol-1-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.967474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.299936
• LogD (pH = 7.4): -2.7029476
• Log P: -1.1028975
• 摩尔折射率: 102.8266 cm^3
• 极化性: 34.681927 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.96
• LOG S: -0.44
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5